Alternatived Products of [ 1347760-82-0 ]
Product Details of [ 1347760-82-0 ]
CAS No. : | 1347760-82-0 |
MDL No. : | MFCD22201521 |
Formula : |
C10H16O5
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | CJNSWLAJTZVSRB-UHFFFAOYSA-N |
M.W : |
216.23
|
Pubchem ID : | 60146217 |
Synonyms : |
|
Chemical Name : | 3-(2-(2-(Prop-2-yn-1-yloxy)ethoxy)ethoxy)propanoic acid |
Calculated chemistry of [ 1347760-82-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.7 |
Num. rotatable bonds : |
10 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
53.37 |
TPSA : |
64.99 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-8.05 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.31 |
Log Po/w (XLOGP3) : |
-0.61 |
Log Po/w (WLOGP) : |
0.22 |
Log Po/w (MLOGP) : |
-0.09 |
Log Po/w (SILICOS-IT) : |
1.29 |
Consensus Log Po/w : |
0.63 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-0.14 |
Solubility : |
158.0 mg/ml ; 0.731 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-0.28 |
Solubility : |
113.0 mg/ml ; 0.521 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-1.4 |
Solubility : |
8.63 mg/ml ; 0.0399 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.07 |
Safety of [ 1347760-82-0 ]